{"id":"https://openalex.org/W4417198076","doi":"https://doi.org/10.21105/joss.08722","title":"dKMC: Delocalised kinetic Monte Carlo for simulating fundamental transport processes involving partially delocalised carriers in disordered materials","display_name":"dKMC: Delocalised kinetic Monte Carlo for simulating fundamental transport processes involving partially delocalised carriers in disordered materials","publication_year":2025,"publication_date":"2025-12-10","ids":{"openalex":"https://openalex.org/W4417198076","doi":"https://doi.org/10.21105/joss.08722"},"language":null,"primary_location":{"id":"doi:10.21105/joss.08722","is_oa":true,"landing_page_url":"https://doi.org/10.21105/joss.08722","pdf_url":"https://joss.theoj.org/papers/10.21105/joss.08722.pdf","source":{"id":"https://openalex.org/S4210214273","display_name":"The Journal of Open Source Software","issn_l":"2475-9066","issn":["2475-9066"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315853","host_organization_name":"Open Journals","host_organization_lineage":["https://openalex.org/P4310315853"],"host_organization_lineage_names":["Open Journals"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Open Source Software","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://joss.theoj.org/papers/10.21105/joss.08722.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037377658","display_name":"Daniel Balzer","orcid":"https://orcid.org/0000-0002-4640-1059"},"institutions":[{"id":"https://openalex.org/I129604602","display_name":"The University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Daniel Balzer","raw_affiliation_strings":["School of Chemistry, University of Sydney, NSW 2006, Australia"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046143495","display_name":"Ivan Kassal","orcid":"https://orcid.org/0000-0002-8376-0819"},"institutions":[{"id":"https://openalex.org/I129604602","display_name":"The University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Ivan Kassal","raw_affiliation_strings":["School of Chemistry, University of Sydney, NSW 2006, Australia"],"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5037377658"],"corresponding_institution_ids":["https://openalex.org/I129604602"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.3542193,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"10","issue":"116","first_page":"8722","last_page":"8722"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.12060000002384186,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.12060000002384186,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12579","display_name":"Muon and positron interactions and applications","score":0.1006999984383583,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.08330000191926956,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/kinetic-monte-carlo","display_name":"Kinetic Monte Carlo","score":0.7411999702453613},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.697700023651123},{"id":"https://openalex.org/keywords/kinetic-energy","display_name":"Kinetic energy","score":0.6712999939918518},{"id":"https://openalex.org/keywords/dynamic-monte-carlo-method","display_name":"Dynamic Monte Carlo method","score":0.2892000079154968},{"id":"https://openalex.org/keywords/monte-carlo-molecular-modeling","display_name":"Monte Carlo molecular modeling","score":0.2667999863624573}],"concepts":[{"id":"https://openalex.org/C45786274","wikidata":"https://www.wikidata.org/wiki/Q3333611","display_name":"Kinetic Monte Carlo","level":3,"score":0.7411999702453613},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.697700023651123},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.6712999939918518},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4862000048160553},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4447999894618988},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3041999936103821},{"id":"https://openalex.org/C122592724","wikidata":"https://www.wikidata.org/wiki/Q3855635","display_name":"Dynamic Monte Carlo method","level":3,"score":0.2892000079154968},{"id":"https://openalex.org/C37669827","wikidata":"https://www.wikidata.org/wiki/Q6904703","display_name":"Monte Carlo molecular modeling","level":4,"score":0.2667999863624573},{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.2492000013589859},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2483000010251999}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.21105/joss.08722","is_oa":true,"landing_page_url":"https://doi.org/10.21105/joss.08722","pdf_url":"https://joss.theoj.org/papers/10.21105/joss.08722.pdf","source":{"id":"https://openalex.org/S4210214273","display_name":"The Journal of Open Source Software","issn_l":"2475-9066","issn":["2475-9066"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315853","host_organization_name":"Open Journals","host_organization_lineage":["https://openalex.org/P4310315853"],"host_organization_lineage_names":["Open Journals"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Open Source Software","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.21105/joss.08722","is_oa":true,"landing_page_url":"https://doi.org/10.21105/joss.08722","pdf_url":"https://joss.theoj.org/papers/10.21105/joss.08722.pdf","source":{"id":"https://openalex.org/S4210214273","display_name":"The Journal of Open Source Software","issn_l":"2475-9066","issn":["2475-9066"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315853","host_organization_name":"Open Journals","host_organization_lineage":["https://openalex.org/P4310315853"],"host_organization_lineage_names":["Open Journals"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Open Source Software","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320312169","display_name":"National Computational Infrastructure","ror":"https://ror.org/04yx6dh41"},{"id":"https://openalex.org/F4320315885","display_name":"Australian Government","ror":"https://ror.org/0314h5y94"},{"id":"https://openalex.org/F4320329127","display_name":"Westpac Scholars Trust","ror":null},{"id":"https://openalex.org/F4320337248","display_name":"Nano Institute, University of Sydney","ror":null}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4417198076.pdf"},"referenced_works_count":4,"referenced_works":["https://openalex.org/W3112607070","https://openalex.org/W4290852321","https://openalex.org/W4321366815","https://openalex.org/W4391660217"],"related_works":[],"abstract_inverted_index":{"Balzer":[0],"et":[1],"al.,":[2],"(2025).":[3],"dKMC:":[4],"Delocalised":[5],"kinetic":[6],"Monte":[7],"Carlo":[8],"for":[9],"simulating":[10],"fundamental":[11],"transport":[12],"processes":[13],"involving":[14],"partially":[15],"delocalised":[16],"carriers":[17],"in":[18],"disordered":[19],"materials.":[20],"Journal":[21],"of":[22],"Open":[23],"Source":[24],"Software,":[25],"10(116),":[26],"8722,":[27],"https://doi.org/10.21105/joss.08722":[28]},"counts_by_year":[],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-12-10T00:00:00"}
